NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	385005	1krx	5303	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1krx


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          26
    _Stereo_assign_list.Total_e_low_states   0.071
    _Stereo_assign_list.Total_e_high_states  63.307
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1   6 VAL QG 11 no 100.0  99.7  1.546  1.550 0.004  8 1 no 0.171 0 0 
       1  18 VAL QG  9 no 100.0  99.9  2.971  2.975 0.004  9 0 no 0.138 0 0 
       1  28 LEU QD  7 no 100.0  99.6  1.557  1.562 0.006 11 0 no 0.125 0 0 
       1  40 LEU QD  4 no 100.0  74.1  0.040  0.054 0.014 12 0 no 0.249 0 0 
       1  43 LEU QD  6 no 100.0  99.9  3.483  3.485 0.002 11 0 no 0.151 0 0 
       1  51 LEU QD  1 no 100.0  99.9  5.550  5.555 0.006 16 0 no 0.145 0 0 
       1  52 LEU QD  5 no 100.0 100.0  2.545  2.546 0.001 11 0 no 0.105 0 0 
       1  63 LEU QD 13 no  96.2  98.1  0.410  0.418 0.008  6 0 no 0.226 0 0 
       1  87 LEU QD 16 no  80.8  97.0  0.055  0.057 0.002  4 0 no 0.134 0 0 
       1  99 PHE QD 15 no 100.0 100.0 11.799 11.799 0.000  5 1 no 0.000 0 0 
       1 101 TYR QD 14 no 100.0 100.0 16.347 16.349 0.002  5 0 no 0.099 0 0 
       1 101 TYR QE 12 no 100.0 100.0 14.749 14.749 0.000  6 0 no 0.000 0 0 
       1 102 LEU QD  2 no  96.2  99.9  0.474  0.474 0.001 15 1 no 0.104 0 0 
       1 112 VAL QG  3 no 100.0 100.0  1.100  1.100 0.000 12 0 no 0.000 0 0 
       1 114 LEU QD  8 no 100.0  95.5  0.446  0.467 0.021 11 2 no 0.226 0 0 
       1 115 VAL QG 10 no 100.0  99.9  0.167  0.167 0.000  8 1 no 0.040 0 0 
    stop_

save_

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